24838
  DSViewer          3D                             0

 35 34  0  0  0  0  0  0  0  0999 V2000
    7.8220    0.4003   -0.0875 O   0  0  0  0  0  0  0  0  0  1
    8.9254   -1.5863    0.0888 O   0  0  0  0  0  0  0  0  0  2
    4.1746   -0.5398    0.0469 C   0  0  0  0  0  0  0  0  0  3
    5.3999    0.3847   -0.0550 C   0  0  0  0  0  0  0  0  0  4
    2.8900    0.3035   -0.0301 C   0  0  0  0  0  0  0  0  0  5
   10.3234    0.3182   -0.1247 C   0  0  3  0  0  0  0  0  0  6
    6.6838   -0.4586    0.0151 C   0  0  0  0  0  0  0  0  0  7
    1.6635   -0.6211    0.0665 C   0  0  0  0  0  0  0  0  0  8
   11.4325   -0.6083    0.4117 C   0  0  0  0  0  0  0  0  0  9
    8.9880   -0.3572   -0.0327 C   0  0  0  0  0  0  0  0  0 10
   10.2718    1.6644    0.6250 C   0  0  0  0  0  0  0  0  0 11
    0.3780    0.2222   -0.0132 C   0  0  0  0  0  0  0  0  0 12
   12.8016    0.0845    0.2737 C   0  0  0  0  0  0  0  0  0 13
    4.1896   -1.2551   -0.7754 H   0  0  0  0  0  0  0  0  0 14
    4.2013   -1.0755    0.9958 H   0  0  0  0  0  0  0  0  0 15
    5.3706    0.9240   -1.0018 H   0  0  0  0  0  0  0  0  0 16
    5.3874    1.0969    0.7700 H   0  0  0  0  0  0  0  0  0 17
    2.8734    1.0164    0.7943 H   0  0  0  0  0  0  0  0  0 18
    2.8652    0.8421   -0.9774 H   0  0  0  0  0  0  0  0  0 19
   10.5229    0.5405   -1.1828 H   0  0  0  0  0  0  0  0  0 20
    6.6936   -1.1749   -0.8064 H   0  0  0  0  0  0  0  0  0 21
    6.7162   -0.9933    0.9644 H   0  0  0  0  0  0  0  0  0 22
    1.6811   -1.3352   -0.7569 H   0  0  0  0  0  0  0  0  0 23
    1.6873   -1.1583    1.0146 H   0  0  0  0  0  0  0  0  0 24
   11.2429   -0.8293    1.4621 H   0  0  0  0  0  0  0  0  0 25
   11.4370   -1.5361   -0.1603 H   0  0  0  0  0  0  0  0  0 26
    9.4747    2.2814    0.2104 H   0  0  0  0  0  0  0  0  0 27
   11.2255    2.1802    0.5127 H   0  0  0  0  0  0  0  0  0 28
   10.0787    1.4847    1.6826 H   0  0  0  0  0  0  0  0  0 29
   -0.4911   -0.4320    0.0551 H   0  0  0  0  0  0  0  0  0 30
    0.3538    0.7599   -0.9611 H   0  0  0  0  0  0  0  0  0 31
    0.3599    0.9366    0.8098 H   0  0  0  0  0  0  0  0  0 32
   13.5825   -0.5740    0.6540 H   0  0  0  0  0  0  0  0  0 33
   12.7991    1.0124    0.8456 H   0  0  0  0  0  0  0  0  0 34
   12.9932    0.3058   -0.7763 H   0  0  0  0  0  0  0  0  0 35
  1  7  1  0  0  0
  1 10  1  0  0  0
  2 10  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  4  7  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  8  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6  9  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  6 20  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8 12  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 13  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
132

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGAQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexyl 2-methylbutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylbutanoic acid hexyl ester

> <PUBCHEM_IUPAC_NAME>
hexyl 2-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexyl 2-methylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylbutyric acid hexyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YUECNVSODFDKOQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
186.162

> <PUBCHEM_MOLECULAR_FORMULA>
C11H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
186.291

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCOC(=O)C(C)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCOC(=O)C(C)CC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  11  3

$$$$